[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate

C21H22N2O8 — CID 101199080

IUPAC[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESCOc1ccc(O[C@H]2C[C@H](C)CC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O8/c1-13-3-8-19(20(9-13)30-18-6-4-17(29-2)5-7-18)31-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m1/s1
InChIKeyIYHDGMABXPXTIF-CWVNLOTRSA-N
MW430.41 g/mol
LogP4.30
Rot. Bonds7

About [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate

[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate (PubChem CID 101199080) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
PubChem CID101199080
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESCOc1ccc(O[C@H]2C[C@H](C)CC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O8/c1-13-3-8-19(20(9-13)30-18-6-4-17(29-2)5-7-18)31-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m1/s1
InChIKeyIYHDGMABXPXTIF-CWVNLOTRSA-N
XLogP4.30
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199082
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199094
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 101479881
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083
[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
CID 101092690

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate (CID 101199080) is [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate is COc1ccc(O[C@H]2C[C@H](C)CC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is IYHDGMABXPXTIF-CWVNLOTRSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-13-3-8-19(20(9-13)30-18-6-4-17(29-2)5-7-18)31-21(24)14-10-15(22(25)26)12-16(11-14)23(27)28/h4-7,10-13,19-20H,3,8-9H2,1-2H3/t13-,19+,20+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 430.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101199080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).